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Chemical ID: 6023840
Chemical ID:
6023840
Name [?]:
N-[[(4-fluorophenyl)methyl-(2-thienylmethyl)carbamoyl]methyl]-4-methoxy-N-(tetrahydrofuran-2-ylmethyl)benzamide
SMILES [?]:
COc1ccc(cc1)C(=O)N(CC2CCCO2)CC(=O)N(Cc3ccc(cc3)F)Cc4cccs4
InChi [?]:
InChI=1/C27H29FN2O4S/c1-33-23-12-8-21(9-13-23)27(32)30(17-24-4-2-14-34-24)19-26(31)29(18-25-5-3-15-35-25)16-20-6-10-22(28)11-7-20/h3,5-13,15,24H,2,4,14,16-19H2,1H3
InChi Info:
AuxInfo=1/0/N:1,15,33,14,32,24,28,5,7,25,27,4,8,16,34,22,12,30,18,23,6,26,3,13,31,19,9,29,21,11,20,10,2,17,35/E:(6,7)(8,9)(10,11)(12,13)/rA:35cCOCCCCCCCONCCCCCOCCONCCCCCCCFCCCCCS/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s9;s11;s12;s13;s14;s15;s13s16;s11;s18;d19;s19;s21;s22;s23;d24;s25;d26;d23s27;s26;s21;s30;d31;s32;d33;s31s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H29FN2O4S |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.5945 |
Area: | 672.797 |
Solvation: | -6.22546 |
Coulombic: | -55.2367 |
Bond Count [?]
All: | 38 |
Single: | 28 |
Double: | 10 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 496.595 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 3.79 |
LogP (Chemaxon): | 3.45 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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